39 #ifndef HEADER_PURIFICATION_SP2
40 #define HEADER_PURIFICATION_SP2
50 template<
typename MatrixType>
74 void get_poly(
const int it,
int& poly);
90 template<
typename MatrixType>
93 assert((
int)this->VecPoly.size() > it);
96 if (this->VecPoly[it] == -1)
98 real Xtrace = this->X.trace();
99 real Xsqtrace = this->Xsq.trace();
110 this->VecPoly[it] = 1;
114 this->VecPoly[it] = 0;
120 template<
typename MatrixType>
123 assert((
int)this->VecPoly.size() > it);
124 assert(this->VecPoly[it] != -1);
125 poly = this->VecPoly[it];
129 template<
typename MatrixType>
156 this->Xsq *= ((
real) - 1.0);
157 this->X *= (
real)2.0;
158 this->Xsq += this->X;
161 this->Xsq.transfer(this->X);
165 template<
typename MatrixType>
171 real homo_low, homo_upp, lumo_upp, lumo_low;
179 homo_low = 2 * this->homo_bounds.low() - this->homo_bounds.low() * this->homo_bounds.low();
180 homo_upp = 2 * this->homo_bounds.upp() - this->homo_bounds.upp() * this->homo_bounds.upp();
181 lumo_low = this->lumo_bounds.low() * this->lumo_bounds.low();
182 lumo_upp = this->lumo_bounds.upp() * this->lumo_bounds.upp();
189 lumo_low = 2 * this->lumo_bounds.low() - this->lumo_bounds.low() * this->lumo_bounds.low();
190 lumo_upp = 2 * this->lumo_bounds.upp() - this->lumo_bounds.upp() * this->lumo_bounds.upp();
191 homo_low = this->homo_bounds.low() * this->homo_bounds.low();
192 homo_upp = this->homo_bounds.upp() * this->homo_bounds.upp();
198 this->homo_bounds.intersect(zero_one);
199 this->lumo_bounds.intersect(zero_one);
202 if (this->homo_bounds.empty())
206 if (this->lumo_bounds.empty())
219 template<
typename MatrixType>
229 template<
typename MatrixType>
233 int maxit_total = this->maxit + this->additional_iterations;
234 int maxit_tmp = maxit_total;
236 real epsilon = this->get_epsilon();
239 this->check_stopping_criterion_iter = 2;
241 int max_size = maxit_total + 1 + 2;
242 this->VecPoly.clear();
243 this->VecPoly.resize(max_size, -1);
245 this->VecGap.clear();
246 this->VecGap.resize(max_size, -1);
249 x = this->lumo_bounds.upp();
250 y = this->homo_bounds.upp();
259 estim_num_iter = this->maxit;
268 this->VecPoly[0] = -1;
269 this->VecGap[0] = 1 - x - y;
273 while (it <= maxit_tmp)
276 if ((x > y) || (it % 2 && (x == y)))
280 this->VecPoly[it] = 1;
286 this->VecPoly[it] = 0;
289 this->VecGap[it] = 1 - x - y;
292 if ((estim_num_iter == -1) &&
293 (x - x * x < epsilon) && (y - y * y < epsilon)
296 (this->VecPoly[it] != this->VecPoly[it - 1]))
299 maxit_tmp = it + this->additional_iterations;
316 if ( ((estim_num_iter == -1) && (it == maxit_tmp + 1) )
317 || (estim_num_iter > maxit_total))
320 estim_num_iter = this->maxit;
321 maxit_tmp = maxit_total;
325 this->VecPoly.resize(maxit_tmp + 1);
326 this->VecGap.resize(maxit_tmp + 1);
330 for (
int i = 0; i < (int)this->VecPoly.size(); ++i)
341 template<
typename MatrixType>
344 assert((
int)this->VecPoly.size() > it);
345 assert((
int)this->VecGap.size() > it);
347 iter_info.
poly = this->VecPoly[it];
348 iter_info.
gap = this->VecGap[it];
355 template<
typename MatrixType>
359 for (
int i = it; i >= 1; i--)
368 bounds_from_it[2] = bounds_from_it[2] / (1 +
template_blas_sqrt(1 - bounds_from_it[2]));
369 bounds_from_it[3] = bounds_from_it[3] / (1 +
template_blas_sqrt(1 - bounds_from_it[3]));
373 bounds_from_it[0] = bounds_from_it[0] / (1 +
template_blas_sqrt(1 - bounds_from_it[0]));
374 bounds_from_it[1] = bounds_from_it[1] / (1 +
template_blas_sqrt(1 - bounds_from_it[1]));
408 template<
typename MatrixType>
437 template<
typename MatrixType>
451 for (
int i = 1; i <= it; i++)
457 DDf = 2 * Df * Df + (2 * a) * DDf;
463 DDf = -2 * Df * Df + (2 - 2 * a) * DDf;
475 #endif //HEADER_PURIFICATION_SP2